A realistic multi-sheeted potential energy surface for NO2(2A′) from the double many-body expansion method and a novel multiple energy-switching scheme

2003 ◽  
Vol 119 (5) ◽  
pp. 2596-2613 ◽  
Author(s):  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Expansion Method ◽  
Switching Scheme ◽  
Many Body

scholarly journals Recalibrated Double Many-Body Expansion Potential Energy Surface and Dynamics Calculations for HN2

2007 ◽  
Vol 111 (7) ◽  
pp. 1172-1178 ◽  
Author(s):  
P. J. S. B. Caridade ◽  
L. A. Poveda ◽  
S. P. J. Rodrigues ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Many Body

A QUASICLASSICAL TRAJECTORY STUDY OF REACTIVE SCATTERING ON AN ANALYTICAL POTENTIAL ENERGY SURFACE FOR GeH2 SYSTEM

2011 ◽  
Vol 10 (02) ◽  
pp. 147-163
Author(s):  
LI ZHANG ◽  
CHAO-YONG ZHU ◽  
GANG JIANG ◽  
CHAOYUAN ZHU ◽  
Z. H. ZHU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Life Time ◽  
Expansion Method ◽  
Reverse Reaction ◽  
Analytical Potential

A quasiclassical trajectory method was employed to study reaction Ge+H 2 (v=0, j=0) and reverse reaction H+GeH (v=0, j=0) on an analytical potential energy surface obtained from simplified many-body expansion method with fitting to B3P86/CC-pVTZ calculations around a global minimum and a long-range van de Waals well plus spectroscopy data for diatomic molecules GeH and H2 . Reaction probabilities from both reaction and reverse reaction were calculated. Dominant reaction is complex-forming reaction Ge+H2 (v=0, j=0) → GeH2 , and its cross section is 10 times bigger than that of complex-forming reaction from the reverse reaction. There is no threshold effect for complex-forming reaction and the cross sections for both complex-forming reactions decrease with the increase of collision energy. Life time of complex is shown to be decreasing with increase of collision energy. Dominant reverse reaction is reaction H + GeH (v=0,j=0) → Ge+H2 ; the reaction probability decreases with the increase of collision energy and differential cross section shows that this reverse reaction has almost equal angular distribution at low collision energy and mostly forward scattering at high collision energy.

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